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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Near-infrared Census of RR Lyrae Variables in the Messier 3 Globular Cluster and the Period–Luminosity Relations

We present new near-infrared (NIR), JHK {sub s}, time-series observations of RR Lyrae variables in the Messier 3 (NGC 5272) globular cluster using the WIRCam instrument at the 3.6 m Canada–France–Hawaii Telescope. Our observations cover a sky area of ∼21′ × 21′ around the cluster center and provide an average of 20 epochs of homogeneous JHK {sub s}-band photometry. New homogeneous photometry is used to estimate robust mean magnitudes for 175 fundamental-mode (RRab), 47 overtone-mode (RRc), and 11 mixed-mode (RRd) variables. Our sample of 233 RR Lyrae variables is the largest thus far obtained in a single cluster with time-resolved, multiband NIR photometry. NIR-to-optical amplitude ratios for RR Lyrae in Messier 3 exhibit a systematic increase moving from RRc to short-period (P < 0.6 day) and long-period (P ≳ 0.6 day) RRab variables. We derive JHK {sub s}-band period–luminosity relations for RRab, RRc, and the combined sample of variables. Absolute calibrations based on the theoretically predicted period–luminosity–metallicity relations for RR Lyrae stars yield a distance modulus, μ=15.041±0.017 (statistical)±0.036 (systematic) mag, to Messier 3. When anchored to trigonometric parallaxes for nearby RR Lyrae stars from the Hubble Space Telescope and the Gaia mission, our distance estimates are consistent with those resulting from the theoretical calibrations, albeit with relatively larger systematic uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Weak lensing trispectrum and Kurt-spectra

We introduce two kurt-spectra to probe fourth-order statistics of weak lensing convergence maps. Using state-of-the-art numerical simulations, we study the shapes of these kurt-spectra as a function of source redshifts and smoothing angular scales. We employ a pseudo-Cℓ approach to estimate the spectra from realistic convergence maps in the presence of an observational mask and noise for stage-IV large-scale structure surveys. We compare these results against theoretical predictions calculated using the FFTLog formalism, and find that a simple nonlinear clustering model — the hierarchical ansatz — can reproduce the numerical trends for the kurt-spectra in the nonlinear regime. In addition, we provide estimators for beyond fourth-order spectra where no definitive analytical results are available, and present corresponding results from numerical simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Wide-angle effects for peculiar velocities

ABSTRACT The line-of-sight peculiar velocities of galaxies contribute to their observed redshifts, breaking the translational invariance of galaxy clustering down to a rotational invariance around the observer. This becomes important when the line-of-sight direction varies significantly across a survey, leading to what are known as ‘wide-angle’ effects in redshift-space distortions. Wide-angle effects will also be present in measurements of the momentum field, i.e. the galaxy density-weighted velocity field, in upcoming peculiar velocity surveys. In this work, we study how wide-angle effects modify the predicted correlation function and power spectrum for momentum statistics, both in autocorrelation and in cross-correlation with the density field. Using both linear theory and the Zel'dovich approximation, we find that deviations from the plane-parallel limit are large and could become important in data analysis for low-redshift surveys. We point out that even multipoles in the cross-correlation between density and momentum are non-zero regardless of the choice of line of sight, and therefore contain new cosmological information that could be exploited. We discuss configuration space, Fourier space, and spherical analyses; providing exact expressions in each case rather than relying on an expansion in small angles. We hope these expressions will be of use in the analysis of upcoming surveys for redshift-space distortions and peculiar velocities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Anomaly detection in Hyper Suprime-Cam galaxy images with generative adversarial networks

ABSTRACT The problem of anomaly detection in astronomical surveys is becoming increasingly important as data sets grow in size. We present the results of an unsupervised anomaly detection method using a Wasserstein generative adversarial network (WGAN) on nearly one million optical galaxy images in the Hyper Suprime-Cam (HSC) survey. The WGAN learns to generate realistic HSC-like galaxies that follow the distribution of the data set; anomalous images are defined based on a poor reconstruction by the generator and outlying features learned by the discriminator. We find that the discriminator is more attuned to potentially interesting anomalies compared to the generator, and compared to a simpler autoencoder-based anomaly detection approach, so we use the discriminator-selected images to construct a high-anomaly sample of ∼13 000 objects. We propose a new approach to further characterize these anomalous images: we use a convolutional autoencoder to reduce the dimensionality of the residual differences between the real and WGAN-reconstructed images and perform UMAP clustering on these. We report detected anomalies of interest including galaxy mergers, tidal features, and extreme star-forming galaxies. A follow-up spectroscopic analysis of one of these anomalies is detailed in the Appendix; we find that it is an unusual system most likely to be a metal-poor dwarf galaxy with an extremely blue, higher-metallicity H ii region. We have released a catalogue with the WGAN anomaly scores; the code and catalogue are available at https://github.com/kstoreyf/anomalies-GAN-HSC; and our interactive visualization tool for exploring the clustered data is at https://weirdgalaxi.es.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Using action space clustering to constrain the recent accretion history of Milky Way-like galaxies

ABSTRACT In the currently favoured cosmological paradigm galaxies form hierarchically through the accretion of satellites. Since a satellite is less massive than the host, its stars occupy a smaller volume in action space. Actions are conserved when the potential of the host halo changes adiabatically, so stars from an accreted satellite would remain clustered in action space as the host evolves. In this paper, we identify recently disrupted accreted satellites in three Milky Way-like disc galaxies from the cosmological baryonic FIRE-2 simulations by tracking satellites through simulation snapshots. We try to recover these satellites by applying the cluster analysis algorithm Enlink to the orbital actions of accreted star particles in the z = 0 snapshot. Even with completely error-free mock data we find that only 35 per cent (14/39) satellites are well recovered while the rest (25/39) are poorly recovered (i.e. either contaminated or split up). Most (10/14 ∼70 per cent) of the well-recovered satellites have infall times <7.1 Gyr ago and total mass >4 × 108M⊙ (stellar mass more than 1.2 × 106 M⊙, although our upper mass limit is likely to be resolution dependent). Since cosmological simulations predict that stellar haloes include a population of in situ stars, we test our ability to recover satellites when the data include 10–50 per cent in situ contamination. We find that most previously well-recovered satellites stay well recovered even with 50 per cent contamination. With the wealth of 6D phase space data becoming available we expect that cluster analysis in action space will be useful in identifying the majority of recently accreted and moderately massive satellites in the Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Is Terzan 5 the remnant of a building block of the Galactic bulge? Evidence from APOGEE

ABSTRACT It has been proposed that the globular cluster-like system Terzan 5 is the surviving remnant of a primordial building block of the Milky Way bulge, mainly due to the age/metallicity spread and the distribution of its stars in the α–Fe plane. We employ Sloan Digital Sky Survey data from the Apache Point Observatory Galactic Evolution Experiment to test this hypothesis. Adopting a random sampling technique, we contrast the abundances of 10 elements in Terzan 5 stars with those of their bulge field counterparts with comparable atmospheric parameters, finding that they differ at statistically significant levels. Abundances between the two groups differ by more than 1σ in Ca, Mn, C, O, and Al, and more than 2σ in Si and Mg. Terzan 5 stars have lower [α/Fe] and higher [Mn/Fe] than their bulge counterparts. Given those differences, we conclude that Terzan 5 is not the remnant of a major building block of the bulge. We also estimate the stellar mass of the Terzan 5 progenitor based on predictions by the Evolution and Assembly of GaLaxies and their Environments suite of cosmological numerical simulations, concluding that it may have been as low as ∼3 × 108 M⊙ so that it was likely unable to significantly influence the mean chemistry of the bulge/inner disc, which is significantly more massive (∼1010 M⊙). We briefly discuss existing scenarios for the nature of Terzan 5 and propose an observational test that may help elucidate its origin.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

An anomalous structure disordering in Zr–Cu–Ag supercooled glass-forming liquids

An anomalous ordering-to-disordering transition in a Zr–Cu–Ag supercooled glass-forming liquid has been revealed by in situ high-energy x-ray diffraction. Upon heating, the supercooled liquid exhibits a structural crossover at T c = 716 K, evident by the change in statistical characteristics of the first sharp diffraction peak. When annealed in the vicinity of T c , the supercooled liquid first relaxes from its initial state to a denser and more ordered state. Subsequently, it becomes disordered at the medium-range scale with a slowing down of densification, as demonstrated by the broadening of the first sharp diffraction peak and a decrease in the peak intensities of the higher atomic shells in the reduced pair distribution function. Finally, a scenario for the evolution of less correlated locally favored clusters in the liquid–liquid phase transition is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Probabilistic Model for Global EMIC Wave Activity Using Van Allen Probes Observations

Electromagnetic ion cyclotron (EMIC) waves play a key role in radiation belt dynamics through resonant interactions. However, their low occurrence probability, high variability, and spatial intermittency pose challenges for accurate modeling. In this study, we present a machine learning (ML)-based global EMIC wave model built on the entire data set from the Van Allen Probes mission. To capture the distinct statistical characteristics of wave occurrence and amplitude, the model is separated into two modules: an occurrence model trained using ML techniques, and a wave amplitude model sampled from observed probability distributions. The input parameters are limited to real-time or predictable variables to ensure practical applicability. Our model shows strong performance across the entire test set and demonstrates improved predictive capability over a baseline random occurrence model, particularly during quiet geomagnetic conditions. Evaluation during both quiet and active periods confirms the model's ability to represent the clustered and intermittent nature of EMIC wave activity. Furthermore, the model provides global estimates of wave power, enabling integration with radiation belt electron data and showing signatures consistent with wave-induced scattering. We found a good correlation between the global wave activity from the model and relativistic electron observation by Van Allen Probes, regardless of the availability of in situ wave observations. The modular structure of the model also allows for straightforward expansion for additional wave properties, such as wave frequency, which can be modeled independently. This flexible, event-sensitive approach offers a promising framework for data-driven radiation belt simulations and space weather applications.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Atom Probe Tomography Investigation of Clustering in Model P 2 O 5 -Doped Borosilicate Glasses for Nuclear Waste Vitrification

Atom probe tomography (APT) has been utilized to investigate the microstructure of two model borosilicate glasses designed to understand the solubility limits of phosphorous pentoxide (P 2 O 5 ). This component is found in certain high-level radioactive defence wastes destined for vitrification, where phase separation can potentially lead to a number of issues relating to the processing of the glass and its long-term chemical and structural stability. The development of suitable focused ion beam (FIB)-preparation routes and APT analysis conditions were initially determined for the model glasses, before examining their detailed microstructures. In a 3.0 mol% P 2 O 5 -doped glass, both visual inspection and sensitive statistical analysis of the APT data show homogeneous microstructures, while raising the content to 4.0 mol% initiates the formation of phosphorus-enriched nanoscale precipitates. This study confirms the expected inhomogeneities and phase separation of these glasses and offers routes to characterizing these at near-atomic scale resolution using APT.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

First-Principles Statistical Mechanics Study of Magnetic Fluctuations and Order–Disorder in the Spinel LiNi 0.5 Mn 1.5 O 4 Cathode

While significant magnetic interactions exist in lithium transition metal oxides, commonly used as Li-ion cathodes, the interplay between magnetic couplings, disorder, and redox processes remains poorly understood. In this work, we focus on the high-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) cathode as a model system on which to apply a computational framework that uses first principles-based statistical mechanics methods to predict the finite temperature magnetic properties of materials and provide insights into the complex interplay between magnetic and chemical degrees of freedom. Density functional theory calculations on multiple distinct Ni–Mn orderings within the LNMO system, including the ordered ground-state structure (space group P4332), reveal a preference for a ferrimagnetic arrangement of the Ni and Mn sublattices due to strong antiferromagnetic superexchange interactions between neighboring Mn 4+ and Ni 2+ ions and ferromagnetic Mn–Mn and Ni–Ni couplings, as revealed by magnetic cluster expansions. These results are consistent with qualitative predictions using the Goodenough-Kanamori-Anderson rules. Simulations of the finite temperature magnetic properties of LNMO are conducted using Metropolis Monte Carlo. We find that a “semiclassical” Monte Carlo sampling method based on the Heisenberg Hamiltonian accurately predicts experimental magnetic transition temperatures observed in magnetometry measurements. This study highlights the importance of a robust computational toolkit that accurately captures the complex chemomagnetic interactions and predicts finite temperature magnetic behavior to help analyze experimental magnetic and magnetic resonance spectroscopy data acquired ex situ and operando.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantum fluctuations drive nonmonotonic correlations in a qubit lattice

Abstract Fluctuations may induce the degradation of order by overcoming ordering interactions, consequently leading to an increase of entropy. This is particularly evident in magnetic systems characterized by nontrivial, constrained disorder, where thermal or quantum fluctuations can yield counterintuitive forms of ordering. Using the proven efficiency of quantum annealers as programmable spin system simulators, we present a study based on entropy postulates and experiments on a platform of programmable superconducting qubits to show that a low level of uncertainty can promote ordering in a system impacted by both thermal and quantum fluctuations. A set of experiments is proposed on a lattice of interacting qubits arranged in a triangular geometry with precisely controlled disorder, effective temperature, and quantum fluctuations. Our results demonstrate the creation of ordered ferrimagnetic and layered anisotropic disordered phases, displaying characteristics akin to the elegant order-by-disorder phenomenon. Extensive experimental evidence is provided for the role of quantum fluctuations in lowering the total energy of the system by increasing entropy and defect clustering. Our thorough and comprehensive application of an intentionally introduced noise on a quantum platform provides insight into the dynamics of defects and fluctuations in quantum devices, which may help to reduce the cost associated with quantum processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Galaxy assembly bias and large-scale distribution: a comparison between IllustrisTNG and a semi-analytic model

In this work, we compare large scale structure observables for stellar mass selected samples at z = 0, as predicted by two galaxy models, the hydrodynamical simulation IllustrisTNG and the Santa-Cruz semi-analytic model (SC-SAM). Although both models have been independently calibrated to match observations, rather than each other, we find good agreement between the two models for two-point clustering and galaxy assembly bias signatures. The models also show a qualitatively similar response of occupancy and clustering to secondary halo parameters other than mass, such as formation history and concentration, although with some quantitative differences. Thus, our results demonstrate that the galaxy–halo relationships in SC-SAM and TNG are quite similar to first order. However, we also find areas in which the models differ. For example, we note a strong correlation between halo gas content and environment in TNG, which is lacking in the SC-SAM, as well as differences in the occupancy predictions for low-mass haloes. Moreover, we show that higher order statistics, such as cumulants of the density field, help us to accurately describe the galaxy distribution and discriminate between models that show degenerate behaviour for two-point statistics. Our results suggest that SAMs are a promising cost-effective and intuitive method for generating mock catalogues for next generation cosmological surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Time-Integrated Neutrino Source Searches with 10 Years of IceCube Data

This Letter presents the results from pointlike neutrino source searches using ten years of IceCube data collected between April 6, 2008 and July 10, 2018. We evaluate the significance of an astrophysical signal from a pointlike source looking for an excess of clustered neutrino events with energies typically above ~1 TeV among the background of atmospheric muons and neutrinos. We perform a full-sky scan, a search within a selected source catalog, a catalog population study, and three stacked Galactic catalog searches. The most significant point in the northern hemisphere from scanning the sky is coincident with the Seyfert II galaxy NGC 1068, which was included in the source catalog search. The excess at the coordinates of NGC 1068 is inconsistent with background expectations at the level of 2.9σ after accounting for statistical trials from the entire catalog. The combination of this result along with excesses observed at the coordinates of three other sources, including TXS 0506+056, suggests that, collectively, correlations with sources in the northern catalog are inconsistent with background at 3.3σ significance. The southern catalog is consistent with background. Finally these results, all based on searches for a cumulative neutrino signal integrated over the 10 years of available data, motivate further study of these and similar sources, including time-dependent analyses, multimessenger correlations, and the possibility of stronger evidence with coming upgrades to the detector.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Application of unsupervised deep learning to image segmentation and in-situ contact angle measurements in a CO 2 -water-rock system

Rock surface wettability is a critical property that regulates multiphase flows in porous media, which can be quantified using the surface contact angle (CA). X-ray micro-computed tomography (μCT) provides an effective approach to in-situ measurements of surface CAs. However, the CA measurement accuracy depends significantly on the quality of CT image segmentation, which is the clustering of CT pixels into separate phases. Inspired by this, we developed a deep learning (DL)-based CA measurement workflow. Motivated by the recent tremendous progress in unsupervised learning techniques and aiming to avoid expensive manual data annotations, an unsupervised DL pipeline for CT image segmentation was proposed and implemented, which includes unsupervised model training and post-processing. The unsupervised model training was driven by a novel loss function constrained with feature similarity and spatial continuity and implemented by iterative forward and backward paths; the former clustered the pixel-wise feature vectors extracted by convolution neural networks, whereas the latter updated the parameters using gradient descent. An over-segmentation strategy was adopted for model training. The post-processing steps based on agglomerative hierarchical clustering (AHC) were implemented to further merge the over-segmented model output to the desired cluster number, which is intended to improve the efficiency of image segmentation. The developed unsupervised DL pipeline was compared with other commonly-used image segmentation methods using pixel-wise and physics-based evaluation metrics on a synthetic raw-image dataset, which had a known ground truth. The unsupervised DL pipeline showed the best performance. Next, the segmented images were input to an automatic CA measurement tool, and the results were validated by comparisons with manual measurements. The CA values from the manual and automatic measurements showed similar distributions and statistical properties. The automatic measurement demonstrated a wider spectrum because of the much larger number of measurement data points. The primary novelty of the unsupervised DL pipeline developed in this study lies in the novel loss function and the over-segmentation strategy associated with AHC post-processing. Finally, the workflow has been proven an efficient tool for pore-scale wettability characterization, which has a wide range of applications in fundamental studies of multiphase flows in natural porous media, which have critical implications to geological carbon sequestration, hydrocarbon energy recovery, and contaminant transport in groundwater.

42 ENGINEERING↗
DOE OSTI2020

Impact of Porcine Arterivirus, Influenza B, and Their Coinfection on Antiviral Response in the Porcine Lung

Interferon (IFN) cytokines induce an autonomous antiviral state in cells of the infected site to restrict virus spreading and critically regulate overall antiviral response. The antiviral state leads to host protection through expression of hundreds of IFN-stimulated genes that restrict viral infection through multiple mechanisms, for example, directly in viral genome degradation and indirectly through cellular metabolic inhibition. Young pigs were split into four treatment groups: control, porcine reproductive and respiratory syndrome virus (PRRSV, also known as porcine arterivirus) infected, influenza B virus (IBV) infected, and IBV/PRRSV coinfection. Lung tissue was collected at 3, 5, and 7 days post infection (dpi) for control, PRRSV and IBV/PRRSV coinfection, and at 3 and 5 dpi for IBV. Transcriptomic analysis, using usegalaxy.org tools, was performed against the S.scrofa 11.1 reference genome. Differentially expressed gene (DEG) analysis was carried out using DeSeq2 based on the model treatment + dpi + treatment:dpi + E. Downstream analysis examined the interaction of DEG at each dpi for over-enriched gene ontology (G.O.) terms and pathways. Comparisons of the infected groups vs. the controls yielded a total of (n = 1412) DEGs for the PRRSV group and (n = 1578) for the IBV/PRRSV group across all timepoints. The IBV group had (n = 64) total DEGs across 3 and 5 dpi. Expression data were considered statistically significant based on false discovery rate (FDR) ⫹ 0.1. Venn diagram comparisons of the DEGs across dpi showed that groups shared only 16 DEGs at 3 dpi, no DEGs were shared at 5 dpi, and for 7 dpi, only the PRRSV and IBV/PRRSV groups were compared and shared a total of 43 DEGs. Across the comparisons, differential expression was observed in antiviral genes such as IRF1, MX1, and OAS2. The IBV and IBV/PRRSV groups showed higher expression of antiviral genes at earlier dpi than the PRRSV group. Additionally, downregulated genes from the comparisons clustered around Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways effecting lung development and cellular integrity. Early expression of host IFN and antiviral genes may lead to viral RNA degradation, and assembly and transcription inhibition in the IBV infections. In comparison, expression of antiviral genes in the PRRSV group decreased across time. The decrease may explain why PRRSV infections persist, while IBV clears. Moreover, all infected groups showed prolonged upregulation in neutrophil degranulation pathway activity, possibly exacerbating symptomatic lung lesion pathology seen in these respiratory infections.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

New constraints on sodium production in globular clusters from the Na 23 ( He 3 , d ) Mg 24 reaction

The star-to-star anticorrelation of sodium and oxygen is a defining feature of globular clusters, but, to date, the astrophysical site responsible for this unique chemical signature remains unknown. Sodium enrichment within these clusters depends sensitively on reaction rate of the sodium destroying reactions 23 Na(p, γ) and 23 Na(p,α). In this paper, we report the results of a 23 Na( 3 He,d) 24 Mg transfer reaction carried out at Triangle Universities Nuclear Laboratory using a 21 MeV 3 He beam. Astrophysically relevant states in 24 Mg between 11 < E x < 12 MeV were studied using high-resolution magnetic spectroscopy, thereby allowing the extraction of excitation energies and spectroscopic factors. Bayesian methods are combined with the distorted wave Born approximation to assign statistically meaningful uncertainties to the extracted spectroscopic factors. For the first time, these uncertainties are propagated through to the estimation of proton partial widths. Our experimental data are used to calculate the reaction rate. The impact of the new rates are investigated using asymptotic giant branch star models. Furthermore, it is found that while the astrophysical conditions still dominate the total uncertainty, intramodel variations on sodium production from the 23 Na(p, γ) and 23 Na(p,α) reaction channels are a lingering source of uncertainty.

20 ≤ A ≤ 38↗
DOE OSTI2023

Investigation of Surface and Marine-Cloud Coupling and its Impact on Cloud Droplet Number Concentrations and Cloud Cover Over the Southern Ocean

The proposed work involves characterizing and quantifying both the thermodynamic and dynamical coupling of marine low clouds (MLC) with the sea surface using Atmospheric Radiation Measurement (ARM) observations during MARCUS field campaign and an LES model. ARM data from multiple sensors will be used (e.g., Doppler cloud radar, ceilometer, and microwave radiometer) to characterize the MLC-surface coupling by virtue of the vertical structure and integrated quantities of boundary-layer clouds, aerosols, as well as atmospheric profiles and surface meteorology. We have used a combination of case studies and statistics-based composite analyses to find any linkages between large-scale dynamics, MLC-surface coupling, and cloud and boundary layer properties, the sequence of which reflects the chain of causality. An LES model with explicit aerosol physics, which includes the cycle of aerosols by being consumed as CCN and be regenerated following cloud droplet evaporation, has been run to determine the sources and sinks of Nd and their dependence on the degree of MLC-surface coupling. We have examined the systematic differences in both Nd and cloud occurrence between the two clusters under different meteorological conditions and further examine their respective roles, as well as causal relationships by means of LES modeling. This study helped improve our understanding of the ACI by differentiating the dynamic role of the coupling and cloud physics denoted by Nd, bridging the linkage in the chain toward understanding mechanisms governing the persistence of MLC over the Southern Ocean, solving the long-lasting problem of the cloud cover underestimation over the SO by GCMs. Ample ARM data and LES model have been employed to achieve the objectives of the study.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

The Hidden Path to the Resonance-Stabilized Fulvenallenyl Radical (C 7 H 5 ) via the Bimolecular Reaction of Tricarbon (C 3 , X 1 Σ g + ) with 1,3-Butadiene (C 4 H 6 ; X 1 A g )

Here, we report a novel bimolecular reaction pathway forming the resonance-stabilized fulvenallenyl radical (C 7 H 5 ) via the gas-phase reaction of tricarbon (C 3 , X 1 Σ g + ) with 1,3-butadiene (C 4 H 6 , X 1 A g ). Crossed molecular beam experiments combined with high-level electronic structures and statistical calculations reveal a rich potential energy surface. The reaction proceeds via tricarbon addition to a double bond of 1,3-butadiene, overcoming a 30 kJ mol –1 barrier, followed by ring closure, isomerizations (ring opening/closures, hydrogen shifts), and eventual hydrogen atom loss, yielding the fulvenallenyl radical (p1) almost exclusively via two dominant pathways. Considering the entrance barrier, this reaction may occur in high-temperature environments, like circumstellar envelopes of carbon stars, but is suppressed in colder regions such as molecular clouds and Titan’s atmosphere. These findings highlight the unexpected reactivity of small carbon clusters in shaping the molecular complexity of our universe, from the flicker of a flame to the death of a star.

Aromatic compounds↗